CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186370 (2528227)

Formula C₂₂H₂₀FN₃O₄

MW 409.42

InChIKey PGJMDKDDROCFCA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.4495

PSA 94.66

MR 112.211

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.26953

PM7_Total_Energy_ev -5175.24874

PM7_Electronic_Energy_ev -38868.08362

PM7_Dipole_Debye 5.77455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 416.59

PM7_COSMO_Volue_cubic_ang 462.89

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.7715072031793344

OPENEYE_Name 2-[4-[4-(5-fluoro-1~{H}-indol-3-yl)-3,6-dihydro-2~{H}-pyridine-1-carbonyl]phenoxy]ethanehydroxamic acid

SMILES c1cc(ccc1C(=O)N2CC=C(CC2)c3c[nH]c4c3cc(cc4)F)OCC(=O)NO

Canonical_SMILES ONC(=O)COc1ccc(cc1)C(=O)N1CCC(=CC1)c1c[nH]c2c1cc(F)cc2

InChI 1/C22H20FN3O4/c23-16-3-6-20-18(11-16)19(12-24-20)14-7-9-26(10-8-14)22(28)15-1-4-17(5-2-15)30-13-21(27)25-29/h1-7,11-12,24,29H,8-10,13H2,(H,25,27)/f/h25H

InChI_3D 1S/C22H20FN3O4/c23-16-3-6-20-18(11-16)19(12-24-20)14-7-9-26(10-8-14)22(28)15-1-4-17(5-2-15)30-13-21(27)25-29/h1-7,11-12,24,29H,8-10,13H2,(H,25,27)

AuxInfo 1/1/N:1,2,6,4,5,3,15,20,19,21,7,8,22,16,11,14,13,9,10,12,18,17,30,23,25,24,27,26,28,29/E:(1,2)(4,5)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;d8s9;s1d2;s3d9;s4d5;s6d7;;s10d15;s11;;s15;s16;s20;s18;s8s12;s17s19s21;s18;d17;d18;s25;s13s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s28;/rC:3.0736,-6.3773,0;1.7843,-5.2163,0;.868,1.5138,0;2.4009,-7.1243,0;1.1116,-5.9633,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;2.7619,-5.4271,0;1.736,1.0058,0;1.4166,-6.9211,0;;3.9815,-1.4687,0;3.0028,-1.2636,0;3.9329,-4.1267,0;1.3653,-9.5663,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;1.0564,-8.6153,0;2.6938,1.3169,0;3.6239,-3.1756,0;2.3435,-9.7743,0;4.911,-4.3346,0;.6962,-10.3094,0;2.6524,-10.7254,0;.7474,-7.6642,0;-.8653,-.5013,0;3.5628,-6.4806,0;1.6305,-4.7406,0;.868,2.0138,0;2.5568,-7.5994,0;.6229,-5.8579,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;.5808,-8.7697,0;1.5319,-8.4608,0;2.8483,1.7924,0;2.6781,-9.4027,0;3.1415,-10.8293,0;

Duplicates CHEMBL5186370

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186370.sdf

Formula	C₂₂H₂₀FN₃O₄
MW	409.42
InChIKey	PGJMDKDDROCFCA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.4495
PSA	94.66
MR	112.211
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.26953
PM7_Total_Energy_ev	-5175.24874
PM7_Electronic_Energy_ev	-38868.08362
PM7_Dipole_Debye	5.77455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	416.59
PM7_COSMO_Volue_cubic_ang	462.89
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.7715072031793344
OPENEYE_Name	2-[4-[4-(5-fluoro-1~{H}-indol-3-yl)-3,6-dihydro-2~{H}-pyridine-1-carbonyl]phenoxy]ethanehydroxamic acid
SMILES	c1cc(ccc1C(=O)N2CC=C(CC2)c3c[nH]c4c3cc(cc4)F)OCC(=O)NO
Canonical_SMILES	ONC(=O)COc1ccc(cc1)C(=O)N1CCC(=CC1)c1c[nH]c2c1cc(F)cc2
InChI	1/C22H20FN3O4/c23-16-3-6-20-18(11-16)19(12-24-20)14-7-9-26(10-8-14)22(28)15-1-4-17(5-2-15)30-13-21(27)25-29/h1-7,11-12,24,29H,8-10,13H2,(H,25,27)/f/h25H
InChI_3D	1S/C22H20FN3O4/c23-16-3-6-20-18(11-16)19(12-24-20)14-7-9-26(10-8-14)22(28)15-1-4-17(5-2-15)30-13-21(27)25-29/h1-7,11-12,24,29H,8-10,13H2,(H,25,27)
AuxInfo	1/1/N:1,2,6,4,5,3,15,20,19,21,7,8,22,16,11,14,13,9,10,12,18,17,30,23,25,24,27,26,28,29/E:(1,2)(4,5)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;d8s9;s1d2;s3d9;s4d5;s6d7;;s10d15;s11;;s15;s16;s20;s18;s8s12;s17s19s21;s18;d17;d18;s25;s13s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s28;/rC:3.0736,-6.3773,0;1.7843,-5.2163,0;.868,1.5138,0;2.4009,-7.1243,0;1.1116,-5.9633,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;2.7619,-5.4271,0;1.736,1.0058,0;1.4166,-6.9211,0;;3.9815,-1.4687,0;3.0028,-1.2636,0;3.9329,-4.1267,0;1.3653,-9.5663,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;1.0564,-8.6153,0;2.6938,1.3169,0;3.6239,-3.1756,0;2.3435,-9.7743,0;4.911,-4.3346,0;.6962,-10.3094,0;2.6524,-10.7254,0;.7474,-7.6642,0;-.8653,-.5013,0;3.5628,-6.4806,0;1.6305,-4.7406,0;.868,2.0138,0;2.5568,-7.5994,0;.6229,-5.8579,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;.5808,-8.7697,0;1.5319,-8.4608,0;2.8483,1.7924,0;2.6781,-9.4027,0;3.1415,-10.8293,0;
Duplicates	CHEMBL5186370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186370.sdf